[2-acetyloxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] ethanoate; cyclohexane-1,3-dicarboxylic acid; tetrabromide

Systemtic Name: [2-acetyloxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] ethanoate; cyclohexane-1,3-dicarboxylic acid; tetrabromide Openeye Name: [2-acetoxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] acetate; cyclohexane-1,3-dicarboxylic acid; tetrabromide CAS Name: acetic acid [2-acetyloxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] ester; cyclohexane-1,3-dicarboxylic acid; tetrabromide IUPAC Name: [2-acetyloxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] acetate; cyclohexane-1,3-dicarboxylic acid; tetrabromide Traditional Name: acetic acid [2-acetoxy-4-(6-azoniabicyclo[3.2.1]octan-6-ylmethyl)phenyl] ester; cyclohexane-1,3-dicarboxylic acid; tetrabromide Formula: C44H60Br4N2O12-2 MolecularWeight: 1128.5694

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C(C=C1)C[NH+]2CC3CCCC2C3)OC(=O)C.CC(=O)OC1=C(C=C(C=C1)C[NH+]2CC3CCCC2C3)OC(=O)C.C1CC(CC(C1)C(=O)O)C(=O)O.[Br-].[Br-].[Br-].[Br-]

Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1)C[NH+]2CC3CCCC2C3)OC(=O)C.CC(=O)OC1=C(C=C(C=C1)C[NH+]2CC3CCCC2C3)OC(=O)C.C1CC(CC(C1)C(=O)O)C(=O)O.[Br-].[Br-].[Br-].[Br-]

InChI

InChI=1S/2C18H23NO4.C8H12O4.4BrH/c2*1-12(20)22-17-7-6-15(9-18(17)23-13(2)21)11-19-10-14-4-3-5-16(19)8-14;9-7(10)5-2-1-3-6(4-5)8(11)12;;;;/h2*6-7,9,14,16H,3-5,8,10-11H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12);4*1H/p-2